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PUBCHEM-ZINC00961094

 MMsINC code: MMs02744707
Type: Neutral
Formula: C20H33N3O2S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C20H33N3O2S/c1-14(2)10-21-19(24)17-13-26-18(22-17)12-23(11-15(3)4)20(25)16-8-6-5-7-9-16/h13-16H,5-12H2,1-4H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=55.5834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.569 g/mol  logS: -3.74154  SlogP: 4.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796439  Sterimol/B1: 2.89115  Sterimol/B2: 4.71188  Sterimol/B3: 5.61518
  Sterimol/B4: 6.90296  Sterimol/L: 17.1552 
 
 Surface and Volume Properties
  Accessible surface: 643.198  Positive charged surface: 437.441  Negative charged surface: 205.757  Volume: 386.875
  Hydrophobic surface: 503.042  Hydrophilic surface: 140.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.